https://doi.org/10.1140/epjqt/s40507-024-00280-8
Research
A computational study and analysis of Variational Quantum Eigensolver over multiple parameters for molecules and ions
1
School of Electronics Engineering, Vellore Institute of Technology, Chennai, India
2
School of Computer Science Engineering, Vellore Institute of Technology, Chennai, India
Received:
28
August
2024
Accepted:
8
October
2024
Published online:
28
October
2024
Material discovery is a phenomenon practiced since the evolution of the world. The discovery of materials has led to significant development in varied fields such as Science, Engineering and Technology. Computationally simulating molecules has been an area of interest in the industry as well as academia. However, simulating large molecules can be computationally expensive in terms of computing power and complexity. Quantum computing is a recent development that can improve the efficiency in predicting properties of atoms and molecules which will be useful for material design. The Variational Quantum Eigensolver (VQE) is one such quantum algorithm used to calculate the ground state energy of molecules or ions. In this study, we have done a comparative analysis of the parameters that constitute the VQE algorithm. This includes components such as basis, qubit mapping, ansatz, and optimizers used. We have also developed a database consisting of 79 single atoms and their variations of oxidation states and 33 molecules with the data of their Hamiltonian and ground state energy and dipole moment.
Key words: VQE / Qubit / Ansatz / Basis / Optimizer
© The Author(s) 2024
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